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PUBCHEM-ZINC03762877

 MMsINC code: MMs03074077
Type: Neutral
Formula: C19H22N2O2
SMILES:   OC(=O)C1CCCN(C1)C(c1cc(ccc1)C)c1ncccc1
InChI:   InChI=1/C19H22N2O2/c1-14-6-4-7-15(12-14)18(17-9-2-3-10-20-17)21-11-5-8-16(13-21)19(22)23/h2-4,6-7,9-10,12,16,18H,5,8,11,13H2,1H3,(H,22,23)/t16-,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.0392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.397 g/mol  logS: -2.69763  SlogP: 3.37152  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185614  Sterimol/B1: 2.48285  Sterimol/B2: 2.49839  Sterimol/B3: 5.50578
  Sterimol/B4: 9.97976  Sterimol/L: 12.7117 
 
 Surface and Volume Properties
  Accessible surface: 562.823  Positive charged surface: 381.693  Negative charged surface: 181.13  Volume: 312.375
  Hydrophobic surface: 470.195  Hydrophilic surface: 92.628
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.